GENERAL INFO

Title: 000091344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -873.190730524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-34.3097 2.3465 -0.1443 34.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
167.5275 -125.2787 -116.6659 -11.3500 0.9929 0.5956

JOB |

Energies

Energy Value Units
SCF Done: -873.190622889 Eh
Zero-point correction 0.507817 Eh
Thermal correction to Energy 0.533904 Eh
Thermal correction to Enthalpy 0.534849 Eh
Thermal correction to Gibbs Free Energy 0.446568 Eh
Sum of electronic and zero-point Energies -872.682806 Eh
Sum of electronic and thermal Energies -872.656718 Eh
Sum of electronic and thermal Enthalpies -872.655774 Eh
Sum of electronic and thermal Free Energies -872.744055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.2728 2.6106 0.1721 34.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
167.0563 -125.1077 -116.6164 13.4836 1.6677 0.1207

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